(1-Cyanocyclopropyl)methanesulfonyl chloride - ≥95% , CAS No.1461707-09-4

CAS: 1461707-09-4 Cat. No.: C1289471 Molecular Weight: 179.63 EC Number: 972-057-8 PubChem CID: 75412063

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC1(CS(=O)(=O)Cl)C#N
• IUPAC Name: (1-cyanocyclopropyl)methanesulfonyl chloride
• InChIKey: YCQUANRKFHCAHH-UHFFFAOYSA-N
• INCHI: 1S/C5H6ClNO2S/c6-10(8,9)4-5(3-7)1-2-5/h1-2,4H2
• Isomeric SMILES: C1CC1(CS(=O)(=O)Cl)C#N
• PubChem CID: 75412063
• Molecular Weight: 179.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Sulfonyl halides
      • Subclass Sulfonyl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Sulfonyl halides
• Subclass: Sulfonyl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonyl chlorides
• Alternative Parents: Sulfonyls Organosulfonic acids and derivatives Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Sulfonyl - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfonyl chlorides. These are compounds containing a sulfonyl (R-S(=O)2-R') functional group singly bonded to a chlorine atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 179.630 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 178.981 Da
• Monoisotopic Mass: 178.981 Da
• Topological Polar Surface Area: 66.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 277.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1